(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

C17H20N2O5S2 — CID 7677743

IUPAC(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCSc1ccc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-25-14-4-2-12(3-5-14)10-24-17(21)15-6-7-16(20)19(18-15)13-8-9-26(22,23)11-13/h2-5,13H,6-11H2,1H3/t13-/m0/s1
InChIKeyCNEORDJXZDVUEJ-ZDUSSCGKSA-N
MW396.49 g/mol
LogP1.62
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7677743) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7677743
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCSc1ccc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C17H20N2O5S2/c1-25-14-4-2-12(3-5-14)10-24-17(21)15-6-7-16(20)19(18-15)13-8-9-26(22,23)11-13/h2-5,13H,6-11H2,1H3/t13-/m0/s1
InChIKeyCNEORDJXZDVUEJ-ZDUSSCGKSA-N
XLogP1.62
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698
[2-(4-fluorophenyl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677654
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 22110716
2-(2-fluorophenoxy)ethyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 42899236
2-(4-chlorophenoxy)ethyl 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677502
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-4,5-dihydropyridazine-3-carboxamide
CID 55748295
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30257135
[2-(2-methylpropylamino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677562
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677663
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677684

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7677743) is (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is CSc1ccc(COC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is CNEORDJXZDVUEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-25-14-4-2-12(3-5-14)10-24-17(21)15-6-7-16(20)19(18-15)13-8-9-26(22,23)11-13/h2-5,13H,6-11H2,1H3/t13-/m0/s1.
What are the key properties of (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
(4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7677743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).